Gromacs¶

General information¶

Installed versions¶

Read information about how to load this software in your environment by searching for Lmod module.

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It provides extremely high performance through custom algorithmic optimisations. More information on the GROMACS homepage. Several versions of GROMACS are installed at PDC. Generally, it is recommended to use the most recent version since it can be expected to be faster, more stable and less memory demanding. Information on how to run GROMACS on AMD GPU nodes of an HPE Cray EX cluster can be found in How to run GROMACS efficiently on the LUMI supercomputer.